tribenzyl(3-trimethoxysilylpropyl)azanium

C27H36NO3Si+ — CID 132606843

IUPACtribenzyl(3-trimethoxysilylpropyl)azanium
SMILESCO[Si](CCC[N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)(OC)OC
InChIInChI=1S/C27H36NO3Si/c1-29-32(30-2,31-3)21-13-20-28(22-25-14-7-4-8-15-25,23-26-16-9-5-10-17-26)24-27-18-11-6-12-19-27/h4-12,14-19H,13,20-24H2,1-3H3/q+1
InChIKeyDFJJABTUAZOSED-UHFFFAOYSA-N
MW450.68 g/mol
LogP5.67
Rot. Bonds13

About tribenzyl(3-trimethoxysilylpropyl)azanium

tribenzyl(3-trimethoxysilylpropyl)azanium (PubChem CID 132606843) has the molecular formula C27H36NO3Si+ and a molecular weight of 450.68 g/mol. Its IUPAC name is tribenzyl(3-trimethoxysilylpropyl)azanium.

Molecular Properties

Compound Nametribenzyl(3-trimethoxysilylpropyl)azanium
PubChem CID132606843
Molecular FormulaC27H36NO3Si+
Molecular Weight450.68 g/mol
Exact Mass450.25
IUPAC Nametribenzyl(3-trimethoxysilylpropyl)azanium
SMILESCO[Si](CCC[N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)(OC)OC
InChIInChI=1S/C27H36NO3Si/c1-29-32(30-2,31-3)21-13-20-28(22-25-14-7-4-8-15-25,23-26-16-9-5-10-17-26)24-27-18-11-6-12-19-27/h4-12,14-19H,13,20-24H2,1-3H3/q+1
InChIKeyDFJJABTUAZOSED-UHFFFAOYSA-N
XLogP5.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.68
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-diethyl-(3-trimethoxysilylpropyl)azanium
CID 175077769
benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-methyl-(3-trimethoxysilylpropyl)azanium
CID 164781657
tribenzyl(heptadecyl)azanium
CID 87810637
trimethoxy(12-phenyldodecyl)silane
CID 54325157
tribenzyl(tetradecyl)azanium bromide
CID 87777599
tribenzyl(decyl)azanium iodide
CID 87778750
tribenzyl(heptyl)azanium iodide
CID 87777653
benzyl-tri(tetradecyl)azanium
CID 90292155
benzyl(tributyl)azanium;bromide;hydrate
CID 156632314
dibenzyl(dioctyl)azanium
CID 87777407
benzyl(tributyl)azanium;chloride;hydrate
CID 141006059
dibenzyl(dihexyl)azanium bromide
CID 87778689

Frequently Asked Questions

What is the IUPAC name of tribenzyl(3-trimethoxysilylpropyl)azanium?
The IUPAC name of tribenzyl(3-trimethoxysilylpropyl)azanium (CID 132606843) is tribenzyl(3-trimethoxysilylpropyl)azanium.
What is the SMILES notation for tribenzyl(3-trimethoxysilylpropyl)azanium?
The canonical SMILES for tribenzyl(3-trimethoxysilylpropyl)azanium is CO[Si](CCC[N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)(OC)OC.
What is the InChIKey of tribenzyl(3-trimethoxysilylpropyl)azanium?
The InChIKey is DFJJABTUAZOSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36NO3Si/c1-29-32(30-2,31-3)21-13-20-28(22-25-14-7-4-8-15-25,23-26-16-9-5-10-17-26)24-27-18-11-6-12-19-27/h4-12,14-19H,13,20-24H2,1-3H3/q+1.
What are the key properties of tribenzyl(3-trimethoxysilylpropyl)azanium?
tribenzyl(3-trimethoxysilylpropyl)azanium has a molecular weight of 450.68 g/mol, XLogP of 5.67, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzyl(3-trimethoxysilylpropyl)azanium is sourced from PubChem (CID 132606843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).